N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine

C14H22ClNO2 — CID 43213831

IUPACN-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C14H22ClNO2/c1-5-6-16-9-11-7-12(15)14(18-10(2)3)13(8-11)17-4/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyWSBTZZKAAUSNBR-UHFFFAOYSA-N
MW271.79 g/mol
LogP3.64
Rot. Bonds7

About N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine

N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 43213831) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID43213831
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC NameN-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C14H22ClNO2/c1-5-6-16-9-11-7-12(15)14(18-10(2)3)13(8-11)17-4/h7-8,10,16H,5-6,9H2,1-4H3
InChIKeyWSBTZZKAAUSNBR-UHFFFAOYSA-N
XLogP3.64
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-methoxy-4-pentan-2-yloxyphenyl)methyl]-2-methoxyethanamine
CID 107890952
N-[(3-chloro-4-hexoxy-5-methoxyphenyl)methyl]propan-1-amine
CID 43276563
N-[[3-chloro-4-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-1-amine
CID 81106399
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210561
N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17293493
N-[(3-chloro-5-methoxy-4-propoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29226358
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17292224
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51989753
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]propan-1-amine
CID 43516566
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 27657772
1-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-N-methylmethanamine
CID 43276505

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 43213831) is N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine is CCCNCc1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is WSBTZZKAAUSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-5-6-16-9-11-7-12(15)14(18-10(2)3)13(8-11)17-4/h7-8,10,16H,5-6,9H2,1-4H3.
What are the key properties of N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine?
N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 271.79 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 43213831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).