1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride

C18H25ClN4 — CID 82021929

IUPAC1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(-c2ccnc(N3CCCCCC3)n2)cc1.Cl
InChIInChI=1S/C18H24N4.ClH/c1-14(19)15-6-8-16(9-7-15)17-10-11-20-18(21-17)22-12-4-2-3-5-13-22;/h6-11,14H,2-5,12-13,19H2,1H3;1H
InChIKeyHBAMFXJJQKLLDN-UHFFFAOYSA-N
MW332.88 g/mol
LogP3.97
Rot. Bonds3

About 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride

1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride (PubChem CID 82021929) has the molecular formula C18H25ClN4 and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride
PubChem CID82021929
Molecular FormulaC18H25ClN4
Molecular Weight332.88 g/mol
Exact Mass332.18
IUPAC Name1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride
SMILESCC(N)c1ccc(-c2ccnc(N3CCCCCC3)n2)cc1.Cl
InChIInChI=1S/C18H24N4.ClH/c1-14(19)15-6-8-16(9-7-15)17-10-11-20-18(21-17)22-12-4-2-3-5-13-22;/h6-11,14H,2-5,12-13,19H2,1H3;1H
InChIKeyHBAMFXJJQKLLDN-UHFFFAOYSA-N
XLogP3.97
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride (CID 82021929) is 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride is CC(N)c1ccc(-c2ccnc(N3CCCCCC3)n2)cc1.Cl.
What is the InChIKey of 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride?
The InChIKey is HBAMFXJJQKLLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4.ClH/c1-14(19)15-6-8-16(9-7-15)17-10-11-20-18(21-17)22-12-4-2-3-5-13-22;/h6-11,14H,2-5,12-13,19H2,1H3;1H.
What are the key properties of 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride?
1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride has a molecular weight of 332.88 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(azepan-1-yl)pyrimidin-4-yl]phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 82021929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).