N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine

C27H31N — CID 137397980

IUPACN-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine
SMILESCC(C)(Nc1ccc2c(ccc3ccccc32)c1)C1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C27H31N/c1-26(2,3)21-12-14-22(15-13-21)27(4,5)28-23-16-17-25-20(18-23)11-10-19-8-6-7-9-24(19)25/h6-12,14-18,21,28H,13H2,1-5H3
InChIKeyNNZFTYQUILGYHO-UHFFFAOYSA-N
MW369.55 g/mol
LogP7.73
Rot. Bonds3

About N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine

N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine (PubChem CID 137397980) has the molecular formula C27H31N and a molecular weight of 369.55 g/mol. Its IUPAC name is N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine.

Molecular Properties

Compound NameN-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine
PubChem CID137397980
Molecular FormulaC27H31N
Molecular Weight369.55 g/mol
Exact Mass369.25
IUPAC NameN-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine
SMILESCC(C)(Nc1ccc2c(ccc3ccccc32)c1)C1=CCC(C(C)(C)C)C=C1
InChIInChI=1S/C27H31N/c1-26(2,3)21-12-14-22(15-13-21)27(4,5)28-23-16-17-25-20(18-23)11-10-19-8-6-7-9-24(19)25/h6-12,14-18,21,28H,13H2,1-5H3
InChIKeyNNZFTYQUILGYHO-UHFFFAOYSA-N
XLogP7.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-tert-butylnaphthalen-2-amine
CID 13200783
N-phenylphenanthren-2-amine
CID 23175030
N-tert-butylanthracen-2-amine
CID 170102220
N-naphthalen-1-ylphenanthren-2-amine
CID 139983977
5-tert-butylchrysene
CID 140946805
N-(2,2,3-trimethylbutyl)naphthalen-2-amine
CID 114100780
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
2-methyl-2-(naphthalen-2-ylamino)propanoic acid
CID 69497419
3-[(naphthalen-2-ylamino)methyl]cyclohexan-1-ol
CID 106136822
naphtho[1,2-b]phenanthrene
CID 5889
anthracene;naphthalene;phenanthrene
CID 158591187

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine?
The IUPAC name of N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine (CID 137397980) is N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine.
What is the SMILES notation for N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine?
The canonical SMILES for N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine is CC(C)(Nc1ccc2c(ccc3ccccc32)c1)C1=CCC(C(C)(C)C)C=C1.
What is the InChIKey of N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine?
The InChIKey is NNZFTYQUILGYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N/c1-26(2,3)21-12-14-22(15-13-21)27(4,5)28-23-16-17-25-20(18-23)11-10-19-8-6-7-9-24(19)25/h6-12,14-18,21,28H,13H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine?
N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine has a molecular weight of 369.55 g/mol, XLogP of 7.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylcyclohexa-1,5-dien-1-yl)propan-2-yl]phenanthren-2-amine is sourced from PubChem (CID 137397980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).