1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine

C18H31ClN2 — CID 104994393

IUPAC1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine
SMILESCCCNC(Cc1ccncc1Cl)CC(C)CC(C)(C)C
InChIInChI=1S/C18H31ClN2/c1-6-8-21-16(10-14(2)12-18(3,4)5)11-15-7-9-20-13-17(15)19/h7,9,13-14,16,21H,6,8,10-12H2,1-5H3
InChIKeyPMNRVSIENNEJGI-UHFFFAOYSA-N
MW310.91 g/mol
LogP5.11
Rot. Bonds8

About 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine

1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine (PubChem CID 104994393) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine
PubChem CID104994393
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine
SMILESCCCNC(Cc1ccncc1Cl)CC(C)CC(C)(C)C
InChIInChI=1S/C18H31ClN2/c1-6-8-21-16(10-14(2)12-18(3,4)5)11-15-7-9-20-13-17(15)19/h7,9,13-14,16,21H,6,8,10-12H2,1-5H3
InChIKeyPMNRVSIENNEJGI-UHFFFAOYSA-N
XLogP5.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.91
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-pyridinyl)-5-methoxy-N-propylhexan-2-amine
CID 105157342
4,6,6-trimethyl-N-propyl-1-(1,3-thiazol-2-yl)heptan-2-amine
CID 105015268
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
N-[2-(3-chloro-4-pyridinyl)-1-(2,2-dimethylcyclopropyl)ethyl]propan-1-amine
CID 107002016
1-(3-chloro-4-pyridinyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 105146058
3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
CID 112655993
1-(2,3-dichlorophenyl)-4-methyl-N-propylhexan-2-amine
CID 107312099
1-(3-chloro-4-pyridinyl)-2-methyl-N-propylpropan-1-amine
CID 105078256
1-(3-chloro-4-pyridinyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197915
4,4-dimethyl-1-(4-propan-2-ylphenyl)-N-propylpentan-2-amine
CID 63889827
[1-(3-chloro-4-pyridinyl)-3-pyridin-4-ylpropan-2-yl]hydrazine
CID 105212419
N-[2-(3-chloro-4-pyridinyl)-1-(3-methyloxolan-2-yl)ethyl]propan-1-amine
CID 112655711

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine (CID 104994393) is 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine is CCCNC(Cc1ccncc1Cl)CC(C)CC(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine?
The InChIKey is PMNRVSIENNEJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31ClN2/c1-6-8-21-16(10-14(2)12-18(3,4)5)11-15-7-9-20-13-17(15)19/h7,9,13-14,16,21H,6,8,10-12H2,1-5H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine?
1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine has a molecular weight of 310.91 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine is sourced from PubChem (CID 104994393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).