2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine

C18H28ClNO — CID 65166180

IUPAC2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(CCC1CCCO1)Cc1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-14(2)20-13-16(8-9-18-7-4-10-21-18)11-15-5-3-6-17(19)12-15/h3,5-6,12,14,16,18,20H,4,7-11,13H2,1-2H3
InChIKeyHZHXSRGWZKLSQW-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.46
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine

2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 65166180) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
PubChem CID65166180
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(CCC1CCCO1)Cc1cccc(Cl)c1
InChIInChI=1S/C18H28ClNO/c1-14(2)20-13-16(8-9-18-7-4-10-21-18)11-15-5-3-6-17(19)12-15/h3,5-6,12,14,16,18,20H,4,7-11,13H2,1-2H3
InChIKeyHZHXSRGWZKLSQW-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)butan-1-ol
CID 66060580
2-[(4-fluorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine
CID 65166335
1-(3-chlorophenyl)-N-(oxolan-2-ylmethyl)propan-2-amine
CID 82834455
2-[(3-chlorophenyl)methyl]-5-methyl-N-propan-2-ylhexan-1-amine
CID 63523534
2-[(3-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529325
2-(3-chlorophenyl)-N-(2-methylpropyl)-4-(oxolan-2-yl)butan-1-amine
CID 79433188
2-[(3-chlorophenyl)methyl]-4-(2-methylpropoxy)-N-propan-2-ylbutan-1-amine
CID 106456688
2-[3-(bromomethyl)-4-(4-chlorophenyl)butyl]oxolane
CID 66042689
N-[2-(3-chlorophenyl)-4-(oxolan-2-yl)butyl]cyclopropanamine
CID 79443247
1-(3-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-2-amine
CID 65164492
2-(3-chlorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 79443258
N-ethyl-1-(3-methylphenyl)-5-(oxolan-2-yl)pentan-2-amine
CID 65164597

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine (CID 65166180) is 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine is CC(C)NCC(CCC1CCCO1)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is HZHXSRGWZKLSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-14(2)20-13-16(8-9-18-7-4-10-21-18)11-15-5-3-6-17(19)12-15/h3,5-6,12,14,16,18,20H,4,7-11,13H2,1-2H3.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine?
2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-(oxolan-2-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 65166180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).