1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine

C21H37NO — CID 170890591

IUPAC1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine
SMILESCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1CC(N)CC
InChIInChI=1S/C21H37NO/c1-8-12-23-19-11-10-17(13-16(19)14-18(22)9-2)21(6,7)15-20(3,4)5/h10-11,13,18H,8-9,12,14-15,22H2,1-7H3
InChIKeyJQDRRALOGHCECM-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.47
Rot. Bonds8

About 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine

1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine (PubChem CID 170890591) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine
PubChem CID170890591
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine
SMILESCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1CC(N)CC
InChIInChI=1S/C21H37NO/c1-8-12-23-19-11-10-17(13-16(19)14-18(22)9-2)21(6,7)15-20(3,4)5/h10-11,13,18H,8-9,12,14-15,22H2,1-7H3
InChIKeyJQDRRALOGHCECM-UHFFFAOYSA-N
XLogP5.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-methoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine;hydrochloride
CID 170890567
1-(5-fluoro-2-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890525
1-[5-(ethoxymethyl)-2-propoxyphenyl]butan-2-amine
CID 170890476
1-[2-(3,3-dimethylbutoxy)-5-methoxyphenyl]butan-2-amine
CID 61481330
1-(4,5-difluoro-2-propoxyphenyl)butan-2-amine
CID 170890380
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
1-(5-butan-2-yl-2-propoxyphenyl)propan-2-amine
CID 170891440
2-methyl-1-octoxy-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 20589144
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
1-(5-fluoro-2-heptoxyphenyl)butan-2-amine
CID 107701259
1-[2-(4-methoxybutoxy)-5-methylphenyl]butan-2-amine
CID 104648841
2-octadecoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 19993441

Frequently Asked Questions

What is the IUPAC name of 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine?
The IUPAC name of 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine (CID 170890591) is 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine.
What is the SMILES notation for 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine?
The canonical SMILES for 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine is CCCOc1ccc(C(C)(C)CC(C)(C)C)cc1CC(N)CC.
What is the InChIKey of 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine?
The InChIKey is JQDRRALOGHCECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-8-12-23-19-11-10-17(13-16(19)14-18(22)9-2)21(6,7)15-20(3,4)5/h10-11,13,18H,8-9,12,14-15,22H2,1-7H3.
What are the key properties of 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine?
1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine has a molecular weight of 319.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-propoxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]butan-2-amine is sourced from PubChem (CID 170890591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).