N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline

C17H22N2 — CID 961203

IUPACN,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
SMILESC[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C17H22N2/c1-14(16-7-5-4-6-8-16)18-13-15-9-11-17(12-10-15)19(2)3/h4-12,14,18H,13H2,1-3H3/t14-/m0/s1
InChIKeyKDFFNUSURATPTL-AWEZNQCLSA-N
MW254.38 g/mol
LogP3.60
Rot. Bonds5

About N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline

N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline (PubChem CID 961203) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
PubChem CID961203
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC NameN,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
SMILESC[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1
InChIInChI=1S/C17H22N2/c1-14(16-7-5-4-6-8-16)18-13-15-9-11-17(12-10-15)19(2)3/h4-12,14,18H,13H2,1-3H3/t14-/m0/s1
InChIKeyKDFFNUSURATPTL-AWEZNQCLSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[[[(1R)-1-(3-fluorophenyl)ethyl]amino]methyl]-N,N-dimethylaniline
CID 28682596
3-[1-[[4-(dimethylamino)phenyl]methylamino]ethyl]phenol
CID 43205609
(1S)-N-benzyl-1-phenylethanamine;sulfane
CID 157387061
N-[(4-fluorophenyl)methyl]-1-phenylethanamine
CID 2758971
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
N-[(4-methylphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 15945718
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylaniline
CID 28624330
(1S)-N-[(4-cyclopropylphenyl)methyl]-1-phenylethanamine
CID 81351295
N,N-dimethyl-4-[1-[(6-methyl-3-pyridinyl)methylamino]ethyl]aniline
CID 62996331
N-benzyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43177533
1-phenyl-N-(pyridin-4-ylmethyl)ethanamine;dihydrochloride
CID 45156207

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline?
The IUPAC name of N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline (CID 961203) is N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline is C[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1.
What is the InChIKey of N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline?
The InChIKey is KDFFNUSURATPTL-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22N2/c1-14(16-7-5-4-6-8-16)18-13-15-9-11-17(12-10-15)19(2)3/h4-12,14,18H,13H2,1-3H3/t14-/m0/s1.
What are the key properties of N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline?
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline has a molecular weight of 254.38 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline is sourced from PubChem (CID 961203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).