N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine

C14H22ClNO — CID 55211278

IUPACN-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
SMILESCc1ccc(Cl)c(OCCCNCC(C)C)c1
InChIInChI=1S/C14H22ClNO/c1-11(2)10-16-7-4-8-17-14-9-12(3)5-6-13(14)15/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyJVKKODHDEDTXOX-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.66
Rot. Bonds7

About N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine

N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine (PubChem CID 55211278) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
PubChem CID55211278
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
SMILESCc1ccc(Cl)c(OCCCNCC(C)C)c1
InChIInChI=1S/C14H22ClNO/c1-11(2)10-16-7-4-8-17-14-9-12(3)5-6-13(14)15/h5-6,9,11,16H,4,7-8,10H2,1-3H3
InChIKeyJVKKODHDEDTXOX-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.66
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

4-(2,5-dichlorophenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077833
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62599104
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine
CID 27274455
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-ethoxypropan-1-amine
CID 55093300
N-[3-(3,4-dichlorophenoxy)propyl]-2-methylpropan-1-amine
CID 62484864
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
CID 44782341
5-(2-chloro-5-methylphenoxy)-N-methylpentan-1-amine
CID 62485519
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720
N-[2-(2-chloro-4-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62672412

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine (CID 55211278) is N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine is Cc1ccc(Cl)c(OCCCNCC(C)C)c1.
What is the InChIKey of N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine?
The InChIKey is JVKKODHDEDTXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(2)10-16-7-4-8-17-14-9-12(3)5-6-13(14)15/h5-6,9,11,16H,4,7-8,10H2,1-3H3.
What are the key properties of N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine?
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine has a molecular weight of 255.79 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 55211278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).