2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile

C16H17N3O — CID 106787757

IUPAC2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
SMILESCOc1cc(CN[C@@H](C)c2cccnc2)ccc1C#N
InChIInChI=1S/C16H17N3O/c1-12(15-4-3-7-18-11-15)19-10-13-5-6-14(9-17)16(8-13)20-2/h3-8,11-12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyQRLFUXHRBRISEQ-LBPRGKRZSA-N
MW267.33 g/mol
LogP2.81
Rot. Bonds5

About 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile

2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile (PubChem CID 106787757) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
PubChem CID106787757
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
SMILESCOc1cc(CN[C@@H](C)c2cccnc2)ccc1C#N
InChIInChI=1S/C16H17N3O/c1-12(15-4-3-7-18-11-15)19-10-13-5-6-14(9-17)16(8-13)20-2/h3-8,11-12,19H,10H2,1-2H3/t12-/m0/s1
InChIKeyQRLFUXHRBRISEQ-LBPRGKRZSA-N
XLogP2.81
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
CID 106787283
(1R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 78978073
2-methoxy-4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 106787755
2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
(1S)-N-[[4-(methoxymethyl)phenyl]methyl]-1-pyridin-3-ylethanamine
CID 79032772
2-ethoxy-4-[(1-pyridin-3-ylethylamino)methyl]phenol
CID 43181668
(1S)-N-[(6-methoxy-3-pyridinyl)methyl]-1-pyridin-3-ylethanamine
CID 28712310
2-methoxy-4-(pyridin-3-yloxymethyl)benzonitrile
CID 106794520
2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
N-[(3,4-dibromophenyl)methyl]-1-pyridin-3-ylethanamine
CID 115692975

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile (CID 106787757) is 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile is COc1cc(CN[C@@H](C)c2cccnc2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile?
The InChIKey is QRLFUXHRBRISEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O/c1-12(15-4-3-7-18-11-15)19-10-13-5-6-14(9-17)16(8-13)20-2/h3-8,11-12,19H,10H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile?
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile is sourced from PubChem (CID 106787757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).