(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine

C23H26BN — CID 144777081

IUPAC(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine
SMILESB#C/C(NC)=C(/C)c1cccc(CCc2cccc3c2CCCC3)c1
InChIInChI=1S/C23H26BN/c1-17(23(16-24)25-2)21-11-5-7-18(15-21)13-14-20-10-6-9-19-8-3-4-12-22(19)20/h5-7,9-11,15,25H,3-4,8,12-14H2,1-2H3/b23-17+
InChIKeyNLCDGPBRHZTRRP-HAVVHWLPSA-N
MW327.28 g/mol
LogP4.43
Rot. Bonds5

About (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine

(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine (PubChem CID 144777081) has the molecular formula C23H26BN and a molecular weight of 327.28 g/mol. Its IUPAC name is (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine.

Molecular Properties

Compound Name(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine
PubChem CID144777081
Molecular FormulaC23H26BN
Molecular Weight327.28 g/mol
Exact Mass327.22
IUPAC Name(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine
SMILESB#C/C(NC)=C(/C)c1cccc(CCc2cccc3c2CCCC3)c1
InChIInChI=1S/C23H26BN/c1-17(23(16-24)25-2)21-11-5-7-18(15-21)13-14-20-10-6-9-19-8-3-4-12-22(19)20/h5-7,9-11,15,25H,3-4,8,12-14H2,1-2H3/b23-17+
InChIKeyNLCDGPBRHZTRRP-HAVVHWLPSA-N
XLogP4.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[3-[(3,4-dimethylphenyl)methyl]phenyl]-N-methylpent-3-en-1-yn-3-amine
CID 144775880
N-(5,6,7,8-tetrahydronaphthalen-1-ylmethyl)propan-2-amine
CID 59487265
N-methoxy-1-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine
CID 54347054
5-(6-methoxyhexyl)-1,2,3,4-tetrahydronaphthalene
CID 67275379
2-[2-(3-carboxyphenyl)ethyl]benzoic acid
CID 22404884
5-(5,6,7,8-tetrahydronaphthalen-1-yl)pentanoic acid
CID 12646162
N-[(Z)-[2-chloro-4-(methylamino)phenyl]methylideneamino]-2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 90486781
(3S)-5-(2,3-dihydro-1H-inden-4-yl)-N-methyl-3-phenylpentan-1-amine
CID 167244850
3-[(2-oxopyrrolidin-1-yl)methyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)benzamide
CID 51229689
4-[(4,5-dimethyl-2-prop-1-en-2-ylphenyl)methyl]-2,3-dihydro-1H-indene
CID 164844403
N,N-dimethyl-2-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 19804
(E)-N-methyl-4-[3-[(Z)-6-methyl-3-methylideneoct-4-enyl]phenyl]pent-3-en-1-yn-3-amine
CID 144775766

Frequently Asked Questions

What is the IUPAC name of (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine?
The IUPAC name of (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine (CID 144777081) is (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine.
What is the SMILES notation for (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine?
The canonical SMILES for (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine is B#C/C(NC)=C(/C)c1cccc(CCc2cccc3c2CCCC3)c1.
What is the InChIKey of (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine?
The InChIKey is NLCDGPBRHZTRRP-HAVVHWLPSA-N. The full InChI is InChI=1S/C23H26BN/c1-17(23(16-24)25-2)21-11-5-7-18(15-21)13-14-20-10-6-9-19-8-3-4-12-22(19)20/h5-7,9-11,15,25H,3-4,8,12-14H2,1-2H3/b23-17+.
What are the key properties of (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine?
(E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine has a molecular weight of 327.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-boranylidyne-N-methyl-3-[3-[2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]phenyl]but-2-en-2-amine is sourced from PubChem (CID 144777081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).