2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine

C18H28ClNO — CID 62515572

IUPAC2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1ccc(Cl)cc1)CC1CCOCC1
InChIInChI=1S/C18H28ClNO/c1-14(2)20-13-17(12-16-7-9-21-10-8-16)11-15-3-5-18(19)6-4-15/h3-6,14,16-17,20H,7-13H2,1-2H3
InChIKeyYVHLOKHIOXSYIF-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.31
Rot. Bonds7

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

2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine (PubChem CID 62515572) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine
PubChem CID62515572
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(Cc1ccc(Cl)cc1)CC1CCOCC1
InChIInChI=1S/C18H28ClNO/c1-14(2)20-13-17(12-16-7-9-21-10-8-16)11-15-3-5-18(19)6-4-15/h3-6,14,16-17,20H,7-13H2,1-2H3
InChIKeyYVHLOKHIOXSYIF-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-N-propan-2-yl-3-trimethylsilylpropan-1-amine
CID 106323200
1-(4-chlorophenyl)-N-ethyl-3-(oxan-4-yl)propan-2-amine
CID 62601125
2-(cyclopentylmethyl)-3-(4-methoxyphenyl)-N-propan-2-ylpropan-1-amine
CID 63523515
2-[(4-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529324
2-methyl-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine
CID 62529489
2-[(4-chlorophenyl)methyl]-N-propan-2-ylheptan-1-amine
CID 63520826
2-[(4-chlorophenyl)methyl]-4-methoxy-N-propan-2-ylbutan-1-amine
CID 55135216
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474
N-[2-(4-chlorophenyl)-1-(oxan-4-yl)ethyl]propan-1-amine
CID 62906214
2-[(4-chlorophenyl)methyl]-N-propan-2-ylnonan-1-amine
CID 63523502
4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
CID 66041693
2-[(4-chlorophenyl)methyl]-4-ethylsulfonyl-N-propan-2-ylbutan-1-amine
CID 62515746

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine (CID 62515572) is 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine is CC(C)NCC(Cc1ccc(Cl)cc1)CC1CCOCC1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine?
The InChIKey is YVHLOKHIOXSYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-14(2)20-13-17(12-16-7-9-21-10-8-16)11-15-3-5-18(19)6-4-15/h3-6,14,16-17,20H,7-13H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine?
2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine has a molecular weight of 309.88 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 62515572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).