N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine

C34H44BN — CID 58861200

IUPACN-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESCC1CC2c3ccccc3C=CC2C1B(C1C(C)CC2c3ccccc3C=CC21)N(C(C)C)C(C)C
InChIInChI=1S/C34H44BN/c1-21(2)36(22(3)4)35(33-23(5)19-31-27-13-9-7-11-25(27)15-17-29(31)33)34-24(6)20-32-28-14-10-8-12-26(28)16-18-30(32)34/h7-18,21-24,29-34H,19-20H2,1-6H3
InChIKeyGEIRXFCQGBTFON-UHFFFAOYSA-N
MW477.55 g/mol
LogP8.77
Rot. Bonds5

About N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine

N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine (PubChem CID 58861200) has the molecular formula C34H44BN and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine
PubChem CID58861200
Molecular FormulaC34H44BN
Molecular Weight477.55 g/mol
Exact Mass477.36
IUPAC NameN-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine
SMILESCC1CC2c3ccccc3C=CC2C1B(C1C(C)CC2c3ccccc3C=CC21)N(C(C)C)C(C)C
InChIInChI=1S/C34H44BN/c1-21(2)36(22(3)4)35(33-23(5)19-31-27-13-9-7-11-25(27)15-17-29(31)33)34-24(6)20-32-28-14-10-8-12-26(28)16-18-30(32)34/h7-18,21-24,29-34H,19-20H2,1-6H3
InChIKeyGEIRXFCQGBTFON-UHFFFAOYSA-N
XLogP8.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

(Diisopropylamino)(9-fluorenyl)(tert-butylamino)borane
CID 139068045
N-[2-[3-[2-(9H-fluoren-9-yl)propan-2-yl]cyclopenta-1,4-dien-1-yl]ethyl]-N-propan-2-ylpropan-2-amine
CID 101061136
N-[bis(1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 15875879
4-(2,3-dihydro-1H-inden-2-yl)-4-phenyl-N,N-di(propan-2-yl)butan-1-amine
CID 21440812
N-[bis(2-methyl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 21982003
N-[bis(2-methyl-4-phenyl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 21982067
N-[bis(4-phenyl-2-propan-2-yl-1H-inden-1-yl)boranyl]-N-propan-2-ylpropan-2-amine
CID 22614220
Bis(2-indenyl)(diisopropylamino)borane
CID 23148929
methyl-[(2R)-2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl]-(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)borane
CID 59068008
N-[[dimethylamino-[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
CID 59967269
N-[bis[(2R)-2-methyl-4-phenyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-methylmethanamine
CID 59967271
N-[[(2R)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]-[(2S)-4-phenyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]boranyl]-N-propan-2-ylpropan-2-amine
CID 59967272

Frequently Asked Questions

What is the IUPAC name of N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine (CID 58861200) is N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine is CC1CC2c3ccccc3C=CC2C1B(C1C(C)CC2c3ccccc3C=CC21)N(C(C)C)C(C)C.
What is the InChIKey of N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is GEIRXFCQGBTFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44BN/c1-21(2)36(22(3)4)35(33-23(5)19-31-27-13-9-7-11-25(27)15-17-29(31)33)34-24(6)20-32-28-14-10-8-12-26(28)16-18-30(32)34/h7-18,21-24,29-34H,19-20H2,1-6H3.
What are the key properties of N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine?
N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 477.55 g/mol, XLogP of 8.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-methyl-2,3,3a,9b-tetrahydro-1H-cyclopenta[a]naphthalen-3-yl)boranyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 58861200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).