3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol

C18H31NO — CID 103787400

IUPAC3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC(C)CCc1cccc(C)c1
InChIInChI=1S/C18H31NO/c1-4-6-18(11-12-20)14-19-16(3)9-10-17-8-5-7-15(2)13-17/h5,7-8,13,16,18-20H,4,6,9-12,14H2,1-3H3
InChIKeyDORHLOAMWCTSDS-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.70
Rot. Bonds10

About 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol

3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol (PubChem CID 103787400) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol.

Molecular Properties

Compound Name3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol
PubChem CID103787400
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol
SMILESCCCC(CCO)CNC(C)CCc1cccc(C)c1
InChIInChI=1S/C18H31NO/c1-4-6-18(11-12-20)14-19-16(3)9-10-17-8-5-7-15(2)13-17/h5,7-8,13,16,18-20H,4,6,9-12,14H2,1-3H3
InChIKeyDORHLOAMWCTSDS-UHFFFAOYSA-N
XLogP3.70
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-N,2-N-dimethyl-1-N-[4-(3-methylphenyl)butan-2-yl]propane-1,2-diamine
CID 61169167
4-(3-methylphenyl)-N-[2-(3-methylphenyl)ethyl]butan-2-amine
CID 63477631
3-[(3-methylphenyl)methylamino]butan-1-ol
CID 78997783
4-(3-methylphenyl)-N-(2-methylprop-2-enyl)butan-2-amine
CID 114615744
N-(2-cyclopropylpropyl)-4-(3-methylphenyl)butan-2-amine
CID 113475005
(2R)-2-[4-(3-methylphenyl)butan-2-ylamino]propan-1-ol
CID 114987003
N-benzyl-4-(3-methylphenyl)butan-2-amine
CID 61170329
N-[(2-ethylphenyl)methyl]-4-(3-methylphenyl)butan-2-amine
CID 64680088
4-(3-methylphenyl)-N-[(4-methylphenyl)methyl]butan-2-amine
CID 63420838
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
N-methyl-2-[4-(3-methylphenyl)butan-2-ylamino]acetamide
CID 61171893
4-(3-methylphenyl)-N-(3-phenylpropyl)butan-2-amine
CID 63420680

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol?
The IUPAC name of 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol (CID 103787400) is 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol.
What is the SMILES notation for 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol?
The canonical SMILES for 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol is CCCC(CCO)CNC(C)CCc1cccc(C)c1.
What is the InChIKey of 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol?
The InChIKey is DORHLOAMWCTSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-4-6-18(11-12-20)14-19-16(3)9-10-17-8-5-7-15(2)13-17/h5,7-8,13,16,18-20H,4,6,9-12,14H2,1-3H3.
What are the key properties of 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol?
3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol has a molecular weight of 277.45 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylphenyl)butan-2-ylamino]methyl]hexan-1-ol is sourced from PubChem (CID 103787400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).