4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline

C17H18N2 — CID 125492806

IUPAC4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline
SMILESNc1ccc(N2C=C[C@@H](c3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N2/c18-16-6-8-17(9-7-16)19-12-10-15(11-13-19)14-4-2-1-3-5-14/h1-10,12,15H,11,13,18H2/t15-/m1/s1
InChIKeyAHWKNVADQJFIGA-OAHLLOKOSA-N
MW250.35 g/mol
LogP3.78
Rot. Bonds2

About 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline

4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline (PubChem CID 125492806) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline.

Molecular Properties

Compound Name4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline
PubChem CID125492806
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline
SMILESNc1ccc(N2C=C[C@@H](c3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N2/c18-16-6-8-17(9-7-16)19-12-10-15(11-13-19)14-4-2-1-3-5-14/h1-10,12,15H,11,13,18H2/t15-/m1/s1
InChIKeyAHWKNVADQJFIGA-OAHLLOKOSA-N
XLogP3.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Desipramine
CID 2995
1,4-Benzenediamine, N-(1,3-dimethylbutyl)-N'-phenyl-
CID 13101
Trimipramine
CID 5584
Leucomalachite green
CID 67215
Bis(p-(dimethylamino)phenyl)methane
CID 7567
Bamipine
CID 72075
Leucocrystal Violet
CID 69048
2-Amino-5-(diethylamino)toluene
CID 67364
N-Ethyl-N-benzylaniline
CID 7098
N,N,N',N'-Tetramethylbenzidine
CID 9702
Benzylaniline
CID 66028
Phenbenzamine
CID 13751

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline?
The IUPAC name of 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline (CID 125492806) is 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline.
What is the SMILES notation for 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline?
The canonical SMILES for 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline is Nc1ccc(N2C=C[C@@H](c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline?
The InChIKey is AHWKNVADQJFIGA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18N2/c18-16-6-8-17(9-7-16)19-12-10-15(11-13-19)14-4-2-1-3-5-14/h1-10,12,15H,11,13,18H2/t15-/m1/s1.
What are the key properties of 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline?
4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline has a molecular weight of 250.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-4-phenyl-3,4-dihydro-2H-pyridin-1-yl]aniline is sourced from PubChem (CID 125492806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).