N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid

C15H22ClNO5 — CID 44782341

IUPACN-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOc1cc(C)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H20ClNO.C2H2O4/c1-3-4-7-15-8-9-16-13-10-11(2)5-6-12(13)14;3-1(4)2(5)6/h5-6,10,15H,3-4,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRBFUPNKOTCDKNF-UHFFFAOYSA-N
MW331.80 g/mol
LogP2.57
Rot. Bonds7

About N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid

N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid (PubChem CID 44782341) has the molecular formula C15H22ClNO5 and a molecular weight of 331.80 g/mol. Its IUPAC name is N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
PubChem CID44782341
Molecular FormulaC15H22ClNO5
Molecular Weight331.80 g/mol
Exact Mass331.12
IUPAC NameN-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid
SMILESCCCCNCCOc1cc(C)ccc1Cl.O=C(O)C(=O)O
InChIInChI=1S/C13H20ClNO.C2H2O4/c1-3-4-7-15-8-9-16-13-10-11(2)5-6-12(13)14;3-1(4)2(5)6/h5-6,10,15H,3-4,7-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyRBFUPNKOTCDKNF-UHFFFAOYSA-N
XLogP2.57
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
4-(2-bromo-4-methylphenoxy)-N-butylbutan-1-amine;oxalic acid
CID 2923122
N-[2-(2,5-dimethylphenoxy)ethyl]-2-methoxyethanamine;oxalic acid
CID 2865464
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62599104
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-1-amine
CID 55211278
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]-3-methoxypropan-1-amine;oxalic acid
CID 2869977
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N'-[2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2276700
N-[3-(2-chloro-5-methylphenoxy)propyl]aniline
CID 62597720

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid?
The IUPAC name of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid (CID 44782341) is N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid.
What is the SMILES notation for N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid?
The canonical SMILES for N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid is CCCCNCCOc1cc(C)ccc1Cl.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid?
The InChIKey is RBFUPNKOTCDKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO.C2H2O4/c1-3-4-7-15-8-9-16-13-10-11(2)5-6-12(13)14;3-1(4)2(5)6/h5-6,10,15H,3-4,7-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid?
N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid has a molecular weight of 331.80 g/mol, XLogP of 2.57, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-5-methylphenoxy)ethyl]butan-1-amine;oxalic acid is sourced from PubChem (CID 44782341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).