N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine

C18H30ClNO — CID 63486010

IUPACN-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C18H30ClNO/c1-4-5-6-7-8-11-21-18-10-9-17(19)12-16(18)14-20-13-15(2)3/h9-10,12,15,20H,4-8,11,13-14H2,1-3H3
InChIKeyBLMRTQQLSVVIJK-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.43
Rot. Bonds11

About N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine

N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 63486010) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
PubChem CID63486010
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC NameN-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine
SMILESCCCCCCCOc1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C18H30ClNO/c1-4-5-6-7-8-11-21-18-10-9-17(19)12-16(18)14-20-13-15(2)3/h9-10,12,15,20H,4-8,11,13-14H2,1-3H3
InChIKeyBLMRTQQLSVVIJK-UHFFFAOYSA-N
XLogP5.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.43
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-[(5-fluoro-2-hexoxyphenyl)methyl]-2-methylpropan-1-amine
CID 107696863
methyl 4-[4-chloro-2-[(2-methylpropylamino)methyl]phenoxy]butanoate
CID 63056201
N-[(5-chloro-2-propoxyphenyl)methyl]pentan-1-amine
CID 29224434
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029
N-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63057553
N-[(4-heptoxy-3-pyridinyl)methyl]-2-methylpropan-1-amine
CID 81254076
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
N-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291343

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine (CID 63486010) is N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine is CCCCCCCOc1ccc(Cl)cc1CNCC(C)C.
What is the InChIKey of N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is BLMRTQQLSVVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-4-5-6-7-8-11-21-18-10-9-17(19)12-16(18)14-20-13-15(2)3/h9-10,12,15,20H,4-8,11,13-14H2,1-3H3.
What are the key properties of N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine?
N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 5.43, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-heptoxyphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63486010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).