N-[2-(4-chlorophenoxy)propyl]heptan-1-amine

C16H26ClNO — CID 54797550

IUPACN-[2-(4-chlorophenoxy)propyl]heptan-1-amine
SMILESCCCCCCCNCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO/c1-3-4-5-6-7-12-18-13-14(2)19-16-10-8-15(17)9-11-16/h8-11,14,18H,3-7,12-13H2,1-2H3
InChIKeyXEVHBMQZWQNBPK-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.67
Rot. Bonds10

About N-[2-(4-chlorophenoxy)propyl]heptan-1-amine

N-[2-(4-chlorophenoxy)propyl]heptan-1-amine (PubChem CID 54797550) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenoxy)propyl]heptan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenoxy)propyl]heptan-1-amine
PubChem CID54797550
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC NameN-[2-(4-chlorophenoxy)propyl]heptan-1-amine
SMILESCCCCCCCNCC(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C16H26ClNO/c1-3-4-5-6-7-12-18-13-14(2)19-16-10-8-15(17)9-11-16/h8-11,14,18H,3-7,12-13H2,1-2H3
InChIKeyXEVHBMQZWQNBPK-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.67
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

N-[2-(4-fluorophenoxy)propyl]pentan-1-amine
CID 62570899
N-[2-(4-ethoxyphenoxy)propyl]pentan-1-amine
CID 62572869
N-[2-(4-tert-butylphenoxy)propyl]pentan-1-amine
CID 63505573
N-[2-(4-butan-2-ylphenoxy)propyl]butan-1-amine
CID 107668612
2-(3-chlorophenoxy)-N-propylpropan-1-amine
CID 62227786
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
1-(4-chlorophenyl)-N,N-diethyl-N'-octylethane-1,2-diamine
CID 110827055
N-[2-(2-methoxyphenoxy)propyl]pentan-1-amine
CID 62572608
N-[2-(4-bromo-3-fluorophenoxy)propyl]butan-1-amine
CID 65201064
N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
CID 62582496
2-N-[1-(4-chlorophenyl)ethyl]-2-N-methyl-1-N-pentylpropane-1,2-diamine
CID 63501756
N-[2-(2-ethylphenoxy)propyl]pentan-1-amine
CID 63517041

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenoxy)propyl]heptan-1-amine?
The IUPAC name of N-[2-(4-chlorophenoxy)propyl]heptan-1-amine (CID 54797550) is N-[2-(4-chlorophenoxy)propyl]heptan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenoxy)propyl]heptan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenoxy)propyl]heptan-1-amine is CCCCCCCNCC(C)Oc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenoxy)propyl]heptan-1-amine?
The InChIKey is XEVHBMQZWQNBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-3-4-5-6-7-12-18-13-14(2)19-16-10-8-15(17)9-11-16/h8-11,14,18H,3-7,12-13H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenoxy)propyl]heptan-1-amine?
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine has a molecular weight of 283.84 g/mol, XLogP of 4.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenoxy)propyl]heptan-1-amine is sourced from PubChem (CID 54797550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).