(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol

C16H26ClNO — CID 55225345

IUPAC(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
SMILESCCCCN(c1ccc([C@@H](C)O)cc1Cl)C(C)CC
InChIInChI=1S/C16H26ClNO/c1-5-7-10-18(12(3)6-2)16-9-8-14(13(4)19)11-15(16)17/h8-9,11-13,19H,5-7,10H2,1-4H3/t12?,13-/m1/s1
InChIKeyCQVDEBIPUWHAMZ-ZGTCLIOFSA-N
MW283.84 g/mol
LogP4.80
Rot. Bonds7

About (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol

(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol (PubChem CID 55225345) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
PubChem CID55225345
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Name(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol
SMILESCCCCN(c1ccc([C@@H](C)O)cc1Cl)C(C)CC
InChIInChI=1S/C16H26ClNO/c1-5-7-10-18(12(3)6-2)16-9-8-14(13(4)19)11-15(16)17/h8-9,11-13,19H,5-7,10H2,1-4H3/t12?,13-/m1/s1
InChIKeyCQVDEBIPUWHAMZ-ZGTCLIOFSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-N-butyl-2-chloro-4-(chloromethyl)aniline
CID 81151646
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
1-[3-chloro-4-[2-hydroxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 62908529
4-(2-aminopropyl)-N-butan-2-yl-N-butyl-2-chloroaniline
CID 81165870
2-[N-butyl-2-chloro-4-[(1R)-1-hydroxyethyl]anilino]acetamide
CID 78940689
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
4-[(1R)-1-aminoethyl]-N-butyl-2-chloro-N-methylaniline
CID 63368308
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
4-[(1R)-1-aminoethyl]-2-bromo-N-butan-2-yl-N-butylaniline
CID 78944493

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol?
The IUPAC name of (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol (CID 55225345) is (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol.
What is the SMILES notation for (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol?
The canonical SMILES for (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol is CCCCN(c1ccc([C@@H](C)O)cc1Cl)C(C)CC.
What is the InChIKey of (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol?
The InChIKey is CQVDEBIPUWHAMZ-ZGTCLIOFSA-N. The full InChI is InChI=1S/C16H26ClNO/c1-5-7-10-18(12(3)6-2)16-9-8-14(13(4)19)11-15(16)17/h8-9,11-13,19H,5-7,10H2,1-4H3/t12?,13-/m1/s1.
What are the key properties of (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol?
(1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol has a molecular weight of 283.84 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[butan-2-yl(butyl)amino]-3-chlorophenyl]ethanol is sourced from PubChem (CID 55225345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).