1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine

C18H28ClNO — CID 170889873

IUPAC1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C(C)CC)cc(Cl)c1OCC1CC1
InChIInChI=1S/C18H28ClNO/c1-4-12(3)14-8-15(9-16(20)5-2)18(17(19)10-14)21-11-13-6-7-13/h8,10,12-13,16H,4-7,9,11,20H2,1-3H3
InChIKeyZOBZNXXKMOXAQR-UHFFFAOYSA-N
MW309.88 g/mol
LogP4.92
Rot. Bonds8

About 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine

1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine (PubChem CID 170889873) has the molecular formula C18H28ClNO and a molecular weight of 309.88 g/mol. Its IUPAC name is 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine
PubChem CID170889873
Molecular FormulaC18H28ClNO
Molecular Weight309.88 g/mol
Exact Mass309.19
IUPAC Name1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(C(C)CC)cc(Cl)c1OCC1CC1
InChIInChI=1S/C18H28ClNO/c1-4-12(3)14-8-15(9-16(20)5-2)18(17(19)10-14)21-11-13-6-7-13/h8,10,12-13,16H,4-7,9,11,20H2,1-3H3
InChIKeyZOBZNXXKMOXAQR-UHFFFAOYSA-N
XLogP4.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-chloro-2-(cyclopropylmethoxy)-5-fluorophenyl]butan-2-amine;hydrochloride
CID 170889987
1-[5-butan-2-yl-2-(cyclopropylmethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889904
1-[3-chloro-4-(cyclopropylmethoxy)-5,6,7,8-tetrahydronaphthalen-1-yl]butan-2-amine;hydrochloride
CID 170890029
1-[5-chloro-2-(cyclopropylmethoxy)-3-methoxyphenyl]butan-2-amine
CID 104667102
1-(5-butan-2-yl-3-chloro-2-propoxyphenyl)propan-2-amine
CID 170891416
1-[3-chloro-2-(cyclopropylmethoxy)-5-methylphenyl]propan-2-amine
CID 117387846
1-[3,5-dichloro-2-(cyclopropylmethoxy)phenyl]propan-2-amine;hydrochloride
CID 170894134
1-[5-bromo-2-(cyclopropylmethoxy)-3-methylphenyl]butan-2-amine
CID 112621766
1-[5-chloro-3-cyclohexyl-2-(cyclopropylmethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889959
1-[5-chloro-4-(cyclopropylmethoxy)-2-methylphenyl]butan-2-amine;hydrochloride
CID 170890013
1-[2-(cyclopropylmethoxy)-5-fluoro-3-methylphenyl]butan-2-amine;hydrochloride
CID 170890282
1-[5-butan-2-yl-2-(cyclopropylmethoxy)phenyl]propan-2-amine;hydrochloride
CID 170893909

Frequently Asked Questions

What is the IUPAC name of 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine (CID 170889873) is 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine is CCC(N)Cc1cc(C(C)CC)cc(Cl)c1OCC1CC1.
What is the InChIKey of 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine?
The InChIKey is ZOBZNXXKMOXAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO/c1-4-12(3)14-8-15(9-16(20)5-2)18(17(19)10-14)21-11-13-6-7-13/h8,10,12-13,16H,4-7,9,11,20H2,1-3H3.
What are the key properties of 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine?
1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine has a molecular weight of 309.88 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-butan-2-yl-3-chloro-2-(cyclopropylmethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 170889873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).