3-chloro-4-pentoxyaniline;hydrochloride

C11H17Cl2NO — CID 134110655

IUPAC3-chloro-4-pentoxyaniline;hydrochloride
SMILESCCCCCOc1ccc(N)cc1Cl.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12;/h5-6,8H,2-4,7,13H2,1H3;1H
InChIKeyNRDSUSHPCCCZNN-UHFFFAOYSA-N
MW250.17 g/mol
LogP3.91
Rot. Bonds5

About 3-chloro-4-pentoxyaniline;hydrochloride

3-chloro-4-pentoxyaniline;hydrochloride (PubChem CID 134110655) has the molecular formula C11H17Cl2NO and a molecular weight of 250.17 g/mol. Its IUPAC name is 3-chloro-4-pentoxyaniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-pentoxyaniline;hydrochloride
PubChem CID134110655
Molecular FormulaC11H17Cl2NO
Molecular Weight250.17 g/mol
Exact Mass249.07
IUPAC Name3-chloro-4-pentoxyaniline;hydrochloride
SMILESCCCCCOc1ccc(N)cc1Cl.Cl
InChIInChI=1S/C11H16ClNO.ClH/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12;/h5-6,8H,2-4,7,13H2,1H3;1H
InChIKeyNRDSUSHPCCCZNN-UHFFFAOYSA-N
XLogP3.91
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-nonoxyaniline
CID 43129005
2-(3-chloro-4-nonoxyphenyl)ethanamine
CID 63421979
(3-chloro-4-nonoxyphenyl)methanamine
CID 63404558
4-dodecoxy-3-fluoroaniline
CID 63404209
3-iodo-4-octoxyaniline
CID 66093383
2-chloro-4-methylsulfanyl-1-pentoxybenzene
CID 91657258
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587104
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
3-hexadecoxy-4-methylaniline
CID 57081496
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
(3-chloro-4-nonoxyphenyl)methanol
CID 63533386

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-pentoxyaniline;hydrochloride?
The IUPAC name of 3-chloro-4-pentoxyaniline;hydrochloride (CID 134110655) is 3-chloro-4-pentoxyaniline;hydrochloride.
What is the SMILES notation for 3-chloro-4-pentoxyaniline;hydrochloride?
The canonical SMILES for 3-chloro-4-pentoxyaniline;hydrochloride is CCCCCOc1ccc(N)cc1Cl.Cl.
What is the InChIKey of 3-chloro-4-pentoxyaniline;hydrochloride?
The InChIKey is NRDSUSHPCCCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO.ClH/c1-2-3-4-7-14-11-6-5-9(13)8-10(11)12;/h5-6,8H,2-4,7,13H2,1H3;1H.
What are the key properties of 3-chloro-4-pentoxyaniline;hydrochloride?
3-chloro-4-pentoxyaniline;hydrochloride has a molecular weight of 250.17 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-pentoxyaniline;hydrochloride is sourced from PubChem (CID 134110655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).