4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine

C13H21ClN2O — CID 106140011

IUPAC4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCOc1ncccc1CNCC(C)(C)CCCl
InChIInChI=1S/C13H21ClN2O/c1-13(2,6-7-14)10-15-9-11-5-4-8-16-12(11)17-3/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyOLEOQPKBOXHBFW-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.83
Rot. Bonds7

About 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine

4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine (PubChem CID 106140011) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine
PubChem CID106140011
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine
SMILESCOc1ncccc1CNCC(C)(C)CCCl
InChIInChI=1S/C13H21ClN2O/c1-13(2,6-7-14)10-15-9-11-5-4-8-16-12(11)17-3/h4-5,8,15H,6-7,9-10H2,1-3H3
InChIKeyOLEOQPKBOXHBFW-UHFFFAOYSA-N
XLogP2.83
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2,2-dimethyl-N-(pyrimidin-2-ylmethyl)butan-1-amine
CID 106140431
N-[[1-(chloromethyl)cyclopropyl]methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 115455673
1-(2-methoxy-3-pyridinyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724314
1-(4-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 54920418
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 106140076
(2S)-1-[(2-methoxy-3-pyridinyl)methylamino]propan-2-ol
CID 106931879
N-[(3,5-dichlorophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 60859308
N'-[(2-methoxy-3-pyridinyl)methyl]propane-1,3-diamine
CID 21271684
N-[(2-methoxy-3-pyridinyl)methyl]cyclopropanamine
CID 62292464
N-[(2-methoxy-3-pyridinyl)methyl]decan-1-amine
CID 63491513
2-[2-[[(2-methoxy-3-pyridinyl)methylamino]methyl]phenyl]acetic acid
CID 115461656
(2S)-N-[(2-methoxy-3-pyridinyl)methyl]-2-methylbutan-1-amine
CID 93316989

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine?
The IUPAC name of 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine (CID 106140011) is 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine.
What is the SMILES notation for 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine?
The canonical SMILES for 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine is COc1ncccc1CNCC(C)(C)CCCl.
What is the InChIKey of 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine?
The InChIKey is OLEOQPKBOXHBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-13(2,6-7-14)10-15-9-11-5-4-8-16-12(11)17-3/h4-5,8,15H,6-7,9-10H2,1-3H3.
What are the key properties of 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine?
4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine has a molecular weight of 256.78 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-methoxy-3-pyridinyl)methyl]-2,2-dimethylbutan-1-amine is sourced from PubChem (CID 106140011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).