1-(3-chloro-2-heptoxyphenyl)propan-2-amine

C16H26ClNO — CID 112615606

IUPAC1-(3-chloro-2-heptoxyphenyl)propan-2-amine
SMILESCCCCCCCOc1c(Cl)cccc1CC(C)N
InChIInChI=1S/C16H26ClNO/c1-3-4-5-6-7-11-19-16-14(12-13(2)18)9-8-10-15(16)17/h8-10,13H,3-7,11-12,18H2,1-2H3
InChIKeyPKBSJOKUSAYRMG-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.58
Rot. Bonds9

About 1-(3-chloro-2-heptoxyphenyl)propan-2-amine

1-(3-chloro-2-heptoxyphenyl)propan-2-amine (PubChem CID 112615606) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is 1-(3-chloro-2-heptoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-heptoxyphenyl)propan-2-amine
PubChem CID112615606
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name1-(3-chloro-2-heptoxyphenyl)propan-2-amine
SMILESCCCCCCCOc1c(Cl)cccc1CC(C)N
InChIInChI=1S/C16H26ClNO/c1-3-4-5-6-7-11-19-16-14(12-13(2)18)9-8-10-15(16)17/h8-10,13H,3-7,11-12,18H2,1-2H3
InChIKeyPKBSJOKUSAYRMG-UHFFFAOYSA-N
XLogP4.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-chloro-2-(3-methoxypropoxy)phenyl]propan-2-amine
CID 112615570
1-(3-chloro-2-hept-6-enoxyphenyl)propan-2-amine
CID 107009951
1-(3-bromo-2-octoxyphenyl)propan-2-amine
CID 63421974
1-(3-fluoro-2-octoxyphenyl)propan-2-amine
CID 115958573
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
1-chloro-3-(chloromethyl)-2-nonoxybenzene
CID 112613503
1-(3,5-dichloro-2-octoxyphenyl)propan-2-amine
CID 63421710
(3-chloro-2-octoxyphenyl)methanol
CID 112612718
1-[3-chloro-2-(2-cyclopropylethoxy)phenyl]propan-2-amine
CID 112615652
1-[3-chloro-2-(2-phenylsulfanylethoxy)phenyl]propan-2-amine
CID 115958347
5-[2-(2-aminobutyl)-6-chlorophenoxy]pentanenitrile
CID 112615742

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-heptoxyphenyl)propan-2-amine?
The IUPAC name of 1-(3-chloro-2-heptoxyphenyl)propan-2-amine (CID 112615606) is 1-(3-chloro-2-heptoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-heptoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(3-chloro-2-heptoxyphenyl)propan-2-amine is CCCCCCCOc1c(Cl)cccc1CC(C)N.
What is the InChIKey of 1-(3-chloro-2-heptoxyphenyl)propan-2-amine?
The InChIKey is PKBSJOKUSAYRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-3-4-5-6-7-11-19-16-14(12-13(2)18)9-8-10-15(16)17/h8-10,13H,3-7,11-12,18H2,1-2H3.
What are the key properties of 1-(3-chloro-2-heptoxyphenyl)propan-2-amine?
1-(3-chloro-2-heptoxyphenyl)propan-2-amine has a molecular weight of 283.84 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-heptoxyphenyl)propan-2-amine is sourced from PubChem (CID 112615606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).