1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol

C16H27ClN2O2 — CID 81143872

IUPAC1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1ccc(CNCC(C)C)cc1Cl
InChIInChI=1S/C16H27ClN2O2/c1-12(2)8-18-9-13-5-6-16(15(17)7-13)19(3)10-14(20)11-21-4/h5-7,12,14,18,20H,8-11H2,1-4H3
InChIKeyNRQYVQYOENCFFF-UHFFFAOYSA-N
MW314.86 g/mol
LogP2.53
Rot. Bonds9

About 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol

1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol (PubChem CID 81143872) has the molecular formula C16H27ClN2O2 and a molecular weight of 314.86 g/mol. Its IUPAC name is 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol
PubChem CID81143872
Molecular FormulaC16H27ClN2O2
Molecular Weight314.86 g/mol
Exact Mass314.18
IUPAC Name1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol
SMILESCOCC(O)CN(C)c1ccc(CNCC(C)C)cc1Cl
InChIInChI=1S/C16H27ClN2O2/c1-12(2)8-18-9-13-5-6-16(15(17)7-13)19(3)10-14(20)11-21-4/h5-7,12,14,18,20H,8-11H2,1-4H3
InChIKeyNRQYVQYOENCFFF-UHFFFAOYSA-N
XLogP2.53
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.86
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-N-methylacetamide
CID 81149643
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81148696
1-[N,2-dimethyl-4-[(propan-2-ylamino)methyl]anilino]-3-methoxypropan-2-ol
CID 62124541
1-methoxy-3-[methyl-[3-methyl-5-[(2-methylpropylamino)methyl]-2-pyridinyl]amino]propan-2-ol
CID 80632443
1-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]-3-methoxypropan-2-ol
CID 63372729
N,2-dimethyl-N-(2-methylbutyl)-4-[(2-methylpropylamino)methyl]aniline
CID 63551714
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
1-methoxy-3-[3-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 63928987
2-methoxy-N,N-dimethyl-4-[(2-methylpropylamino)methyl]aniline
CID 84754564
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
N-butyl-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81149132

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol?
The IUPAC name of 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol (CID 81143872) is 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol is COCC(O)CN(C)c1ccc(CNCC(C)C)cc1Cl.
What is the InChIKey of 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol?
The InChIKey is NRQYVQYOENCFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O2/c1-12(2)8-18-9-13-5-6-16(15(17)7-13)19(3)10-14(20)11-21-4/h5-7,12,14,18,20H,8-11H2,1-4H3.
What are the key properties of 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol?
1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol has a molecular weight of 314.86 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol is sourced from PubChem (CID 81143872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).