4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane

C19H39N — CID 174299769

IUPAC4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane
SMILESCCC[C@H](C)C(CC1CCCN(C(C)C)CC1)C(C)C
InChIInChI=1S/C19H39N/c1-7-9-17(6)19(15(2)3)14-18-10-8-12-20(13-11-18)16(4)5/h15-19H,7-14H2,1-6H3/t17-,18?,19?/m0/s1
InChIKeyGXDXHPDAHVRFNH-VIQWUECVSA-N
MW281.53 g/mol
LogP5.60
Rot. Bonds7

About 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane

4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane (PubChem CID 174299769) has the molecular formula C19H39N and a molecular weight of 281.53 g/mol. Its IUPAC name is 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane.

Molecular Properties

Compound Name4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane
PubChem CID174299769
Molecular FormulaC19H39N
Molecular Weight281.53 g/mol
Exact Mass281.31
IUPAC Name4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane
SMILESCCC[C@H](C)C(CC1CCCN(C(C)C)CC1)C(C)C
InChIInChI=1S/C19H39N/c1-7-9-17(6)19(15(2)3)14-18-10-8-12-20(13-11-18)16(4)5/h15-19H,7-14H2,1-6H3/t17-,18?,19?/m0/s1
InChIKeyGXDXHPDAHVRFNH-VIQWUECVSA-N
XLogP5.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.53
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[2-[3-[2-(azetidin-1-yl)propyl]pyrrolidin-1-yl]propyl]-1-propan-2-ylpiperidine
CID 146610244
1,4-di(propan-2-yl)piperidine;2-methylpropylcyclohexane;propan-2-ylcyclohexane
CID 162072705
3-(1-propan-2-ylazepan-4-yl)propan-1-ol
CID 146561520
(3-methyl-2-propan-2-ylbutyl)cycloheptane
CID 123585668
1,4-di(propan-2-yl)piperidine
CID 21303253
butane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;ethane
CID 168928365
[(3R)-1-propan-2-ylpiperidin-3-yl]methanol
CID 26722498
1-cyclobutyl-3-methylhexan-2-ol
CID 115802415
3-fluoro-1-[(1-propan-2-ylpiperidin-4-yl)methyl]piperidine
CID 176562259
2-propylpentylcyclobutane
CID 123848725
2-propan-2-ylpentylcyclobutane
CID 161147859
1-(1-propan-2-ylpiperidin-4-yl)ethane-1,2-diol
CID 117238997

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane?
The IUPAC name of 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane (CID 174299769) is 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane.
What is the SMILES notation for 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane?
The canonical SMILES for 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane is CCC[C@H](C)C(CC1CCCN(C(C)C)CC1)C(C)C.
What is the InChIKey of 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane?
The InChIKey is GXDXHPDAHVRFNH-VIQWUECVSA-N. The full InChI is InChI=1S/C19H39N/c1-7-9-17(6)19(15(2)3)14-18-10-8-12-20(13-11-18)16(4)5/h15-19H,7-14H2,1-6H3/t17-,18?,19?/m0/s1.
What are the key properties of 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane?
4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane has a molecular weight of 281.53 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-methyl-2-propan-2-ylhexyl]-1-propan-2-ylazepane is sourced from PubChem (CID 174299769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).