[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol

C17H28ClNO — CID 107870425

IUPAC[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
SMILESCC(C)CCN(CCC(C)C)c1ccc(CO)cc1Cl
InChIInChI=1S/C17H28ClNO/c1-13(2)7-9-19(10-8-14(3)4)17-6-5-15(12-20)11-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3
InChIKeyOPOFIKKBTKOVBV-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.73
Rot. Bonds8

About [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol

[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol (PubChem CID 107870425) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol.

Molecular Properties

Compound Name[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
PubChem CID107870425
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC Name[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol
SMILESCC(C)CCN(CCC(C)C)c1ccc(CO)cc1Cl
InChIInChI=1S/C17H28ClNO/c1-13(2)7-9-19(10-8-14(3)4)17-6-5-15(12-20)11-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3
InChIKeyOPOFIKKBTKOVBV-UHFFFAOYSA-N
XLogP4.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(chloromethyl)-N,N-bis(3-methylbutyl)aniline
CID 107870442
4-(bromomethyl)-2-chloro-N,N-bis(3-methylbutyl)aniline
CID 107870469
[3-chloro-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]methanol
CID 81151916
[3-chloro-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]methanol
CID 81152681
2-chloro-4-(chloromethyl)-N-methyl-N-(3-methylbutyl)aniline
CID 81151535
[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]methanol
CID 81152411
[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methanol
CID 107762259
[3-chloro-4-[1-methoxypropan-2-yl(methyl)amino]phenyl]methanol
CID 81151908
3-[2-chloro-4-(hydroxymethyl)-N-methylanilino]-N,2-dimethylpropanamide
CID 106916419
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
[3-chloro-4-(4-ethyl-N-methylanilino)phenyl]methanol
CID 81151814
4-(2-aminopropyl)-2-chloro-N,N-bis(2-methoxyethyl)aniline
CID 81166314

Frequently Asked Questions

What is the IUPAC name of [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol?
The IUPAC name of [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol (CID 107870425) is [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol.
What is the SMILES notation for [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol?
The canonical SMILES for [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol is CC(C)CCN(CCC(C)C)c1ccc(CO)cc1Cl.
What is the InChIKey of [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol?
The InChIKey is OPOFIKKBTKOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-13(2)7-9-19(10-8-14(3)4)17-6-5-15(12-20)11-16(17)18/h5-6,11,13-14,20H,7-10,12H2,1-4H3.
What are the key properties of [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol?
[4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol has a molecular weight of 297.87 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(3-methylbutyl)amino]-3-chlorophenyl]methanol is sourced from PubChem (CID 107870425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).