N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline

C18H25N3 — CID 28655943

IUPACN,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline
SMILESCCN(CC)c1ccc(CN[C@@H](C)c2cccnc2)cc1
InChIInChI=1S/C18H25N3/c1-4-21(5-2)18-10-8-16(9-11-18)13-20-15(3)17-7-6-12-19-14-17/h6-12,14-15,20H,4-5,13H2,1-3H3/t15-/m0/s1
InChIKeyHNXQYKURAGNWNY-HNNXBMFYSA-N
MW283.42 g/mol
LogP3.78
Rot. Bonds7

About N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline

N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline (PubChem CID 28655943) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline
PubChem CID28655943
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC NameN,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline
SMILESCCN(CC)c1ccc(CN[C@@H](C)c2cccnc2)cc1
InChIInChI=1S/C18H25N3/c1-4-21(5-2)18-10-8-16(9-11-18)13-20-15(3)17-7-6-12-19-14-17/h6-12,14-15,20H,4-5,13H2,1-3H3/t15-/m0/s1
InChIKeyHNXQYKURAGNWNY-HNNXBMFYSA-N
XLogP3.78
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(1S)-1-pyridin-3-yl-N-(pyridin-4-ylmethyl)ethanamine
CID 28669732
(1R)-N-[[4-(difluoromethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 115524164
(1S)-N-[[4-(methoxymethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 79032772
N-[(4-cyclopropylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 79979049
N-[(4-propoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 43181726
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
N,N-diethyl-4-[(pyridin-3-ylmethylamino)methyl]aniline
CID 1075944
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975
1-pyridin-3-yl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43768120
(1S)-N-[(6-methoxy-3-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 28712310
(1R)-N-[(2-ethylphenyl)methyl]-1-pyridin-3-ylethanamine
CID 81406474
(1S)-N-[(4-bromo-3-chlorophenyl)methyl]-1-pyridin-3-ylethanamine
CID 102978047

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline?
The IUPAC name of N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline (CID 28655943) is N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline.
What is the SMILES notation for N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline?
The canonical SMILES for N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline is CCN(CC)c1ccc(CN[C@@H](C)c2cccnc2)cc1.
What is the InChIKey of N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline?
The InChIKey is HNXQYKURAGNWNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3/c1-4-21(5-2)18-10-8-16(9-11-18)13-20-15(3)17-7-6-12-19-14-17/h6-12,14-15,20H,4-5,13H2,1-3H3/t15-/m0/s1.
What are the key properties of N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline?
N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline has a molecular weight of 283.42 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]aniline is sourced from PubChem (CID 28655943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).