N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine

C17H28ClNO — CID 63500122

IUPACN-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
SMILESCCCCCCCOc1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H28ClNO/c1-4-5-6-7-8-11-20-17-10-9-15(12-16(17)18)13-19-14(2)3/h9-10,12,14,19H,4-8,11,13H2,1-3H3
InChIKeyRQRGJWSLDKBIIY-UHFFFAOYSA-N
MW297.87 g/mol
LogP5.19
Rot. Bonds10

About N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine

N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine (PubChem CID 63500122) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
PubChem CID63500122
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
SMILESCCCCCCCOc1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C17H28ClNO/c1-4-5-6-7-8-11-20-17-10-9-15(12-16(17)18)13-19-14(2)3/h9-10,12,14,19H,4-8,11,13H2,1-3H3
InChIKeyRQRGJWSLDKBIIY-UHFFFAOYSA-N
XLogP5.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.87
LogP ≤ 55.19
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-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[(3-chloro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 63485646
N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
CID 103409034
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928
1-[(3-chloro-4-pentoxyphenyl)methyl]-2-phenylhydrazine
CID 169384780
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine (CID 63500122) is N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine is CCCCCCCOc1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine?
The InChIKey is RQRGJWSLDKBIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-4-5-6-7-8-11-20-17-10-9-15(12-16(17)18)13-19-14(2)3/h9-10,12,14,19H,4-8,11,13H2,1-3H3.
What are the key properties of N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine?
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 63500122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).