N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine

C12H19ClN2 — CID 115683638

IUPACN-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1ccc(Cl)nc1
InChIInChI=1S/C12H19ClN2/c1-12(2,3)6-7-14-8-10-4-5-11(13)15-9-10/h4-5,9,14H,6-8H2,1-3H3
InChIKeyOBFUIXVRNCJJQI-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.26
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine

N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine (PubChem CID 115683638) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
PubChem CID115683638
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)CCNCc1ccc(Cl)nc1
InChIInChI=1S/C12H19ClN2/c1-12(2,3)6-7-14-8-10-4-5-11(13)15-9-10/h4-5,9,14H,6-8H2,1-3H3
InChIKeyOBFUIXVRNCJJQI-UHFFFAOYSA-N
XLogP3.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115683712
N-[(6-chloro-3-pyridinyl)methyl]-2-propan-2-yloxyethanamine
CID 104588324
N'-[(6-chloro-3-pyridinyl)methyl]propane-1,3-diamine;hydrochloride
CID 86584506
3-[(6-chloro-3-pyridinyl)methylamino]-N-methylpropanamide
CID 115683654
3-[(6-chloro-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 115678460
N-[(6-chloro-3-pyridinyl)methyl]-2-(1,3-thiazol-4-yl)ethanamine
CID 115683711
1-N-[(6-chloro-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 115683677
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
N-[(6-chloro-3-pyridinyl)methyl]-2-(cyclopropylmethoxy)ethanamine
CID 115683686
4-[(3,3-dimethylbutylamino)methyl]aniline;propane
CID 142150062
N-[(6-chloro-3-pyridinyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78840554
2,2-dimethyl-4-[(6-methyl-3-pyridinyl)methylamino]butanenitrile
CID 65247657

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine (CID 115683638) is N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine is CC(C)(C)CCNCc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine?
The InChIKey is OBFUIXVRNCJJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-12(2,3)6-7-14-8-10-4-5-11(13)15-9-10/h4-5,9,14H,6-8H2,1-3H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine?
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine has a molecular weight of 226.75 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 115683638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).